CID 440431

D-erythro-1-(imidazol-4-yl)glycerol 3-phosphate

Structural Information

Molecular Formula
C6H11N2O6P
SMILES
C1=C(NC=N1)[C@@H]([C@@H](COP(=O)(O)O)O)O
InChI
InChI=1S/C6H11N2O6P/c9-5(2-14-15(11,12)13)6(10)4-1-7-3-8-4/h1,3,5-6,9-10H,2H2,(H,7,8)(H2,11,12,13)/t5-,6+/m1/s1
InChIKey
HFYBTHCYPKEDQQ-RITPCOANSA-N
Compound name
[(2R,3S)-2,3-dihydroxy-3-(1H-imidazol-5-yl)propyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

34
Patents

238.03548 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.04276 150.5
[M+Na]+ 261.02470 155.1
[M-H]- 237.02820 143.6
[M+NH4]+ 256.06930 163.4
[M+K]+ 276.99864 154.1
[M+H-H2O]+ 221.03274 142.0
[M+HCOO]- 283.03368 169.2
[M+CH3COO]- 297.04933 176.5
[M+Na-2H]- 259.01015 150.6
[M]+ 238.03493 148.5
[M]- 238.03603 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe